[3-(cyclopropylmethyl)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 820833
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: n1c([nH]cc1)CN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ncc[nH]1)CC1CC1
• InChI: InChI=1S/C14H23N3O/c18-11-14(8-12-2-3-12)4-1-7-17(10-14)9-13-15-5-6-16-13/h5-6,12,18H,1-4,7-11H2,(H,15,16)
• InChIKey: HRWKQKJEMZLMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(1H-imidazol-2-ylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 12.616953
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7763327
• LogD (pH = 7.4): 0.6350192
• Log P: 0.8943382
• 摩尔折射率: 71.6173 cm^3
• 极化性: 28.08456 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -0.95
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5